2 * moldyn.h - molecular dynamics library header file
4 * author: Frank Zirkelbach <frank.zirkelbach@physik.uni-augsburg.de>
11 #include "math/math.h"
12 #include "random/random.h"
13 //#include "visual/visual.h"
17 typedef struct s_atom {
18 t_3dvec r; /* positions */
19 t_3dvec v; /* velocities */
20 t_3dvec f; /* forces */
21 int element; /* number of element in pse */
22 double mass; /* atom mass */
25 typedef struct s_moldyn {
28 double (*potential)(struct s_moldyn *moldyn);
30 int (*force)(struct s_moldyn *moldyn);
33 int (*integrate)(struct s_moldyn *moldyn);
40 typedef struct s_lj_params {
52 #define MOLDYN_STAT_POTENTIAL 0x01
53 #define MOLDYN_STAT_FORCE 0x02
57 //#define K_BOLTZMANN 1.3807E-23
58 #define K_BOLTZMANN 1.0
70 /* function prototypes */
72 int create_lattice(unsigned char type,int element,double mass,double lc,
73 int a,int b,int c,t_atom **atom);
74 int destroy_lattice(t_atom *atom);
75 int thermal_init(t_atom *atom,t_random *random,int count,double t);
76 int scale_velocity(t_atom *atom,int count,double t);
77 double get_e_kin(t_atom *atom,int count);
78 double get_e_pot(t_moldyn *moldyn);
79 double get_total_energy(t_moldyn *moldyn);
80 t_3dvec get_total_p(t_atom *atom,int count);
82 int moldyn_integrate(t_moldyn *moldyn);
83 int velocity_verlet(t_moldyn *moldyn);
85 double potential_lennard_jones(t_moldyn *moldyn);
86 int force_lennard_jones(t_moldyn *moldyn);